REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2odg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.454 4.480 -0.043 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 T N 1.883 116.410 114.554 -0.045 0.000 4.657 2 T HA -0.128 4.202 4.350 -0.032 0.000 0.215 2 T C 0.026 174.702 174.700 -0.041 0.000 0.756 2 T CA -0.050 62.029 62.100 -0.035 0.000 1.395 2 T CB -1.797 67.059 68.868 -0.019 0.000 1.396 2 T HN 0.210 8.430 8.240 -0.034 0.000 0.898 3 T N 0.049 114.558 114.554 -0.075 0.000 2.898 3 T HA -0.086 4.239 4.350 -0.042 0.000 0.301 3 T C 0.282 174.983 174.700 0.002 0.000 1.049 3 T CA -0.478 61.585 62.100 -0.062 0.000 1.095 3 T CB 0.823 69.581 68.868 -0.184 0.000 0.976 3 T HN 0.148 8.259 8.240 -0.110 0.062 0.539 4 S N 1.425 117.143 115.700 0.032 0.000 2.600 4 S HA -0.022 4.468 4.470 0.034 0.000 0.265 4 S C 1.555 176.207 174.600 0.086 0.000 1.325 4 S CA -0.942 57.287 58.200 0.047 0.000 1.002 4 S CB 0.608 63.832 63.200 0.040 0.000 0.921 4 S HN -0.052 8.275 8.310 0.028 0.000 0.554 5 Q N 2.515 122.361 119.800 0.077 0.000 2.308 5 Q HA -0.339 4.063 4.340 0.104 0.000 0.209 5 Q C 1.474 177.550 176.000 0.127 0.000 0.985 5 Q CA 3.420 59.280 55.803 0.096 0.000 0.881 5 Q CB -0.106 28.675 28.738 0.072 0.000 0.917 5 Q HN 0.686 8.991 8.270 0.058 0.000 0.443 6 K N -1.374 119.097 120.400 0.120 0.000 2.097 6 K HA -0.335 4.070 4.320 0.141 0.000 0.206 6 K C 2.017 178.731 176.600 0.189 0.000 1.049 6 K CA 3.475 59.843 56.287 0.136 0.000 0.933 6 K CB -0.631 31.920 32.500 0.086 0.000 0.717 6 K HN 0.324 8.575 8.250 0.095 0.056 0.442 7 H N 0.037 119.157 119.070 0.083 0.000 2.321 7 H HA -0.288 4.319 4.556 0.084 0.000 0.300 7 H C 2.122 177.556 175.328 0.178 0.000 1.087 7 H CA 3.844 59.953 56.048 0.102 0.000 1.319 7 H CB 0.198 29.991 29.762 0.053 0.000 1.379 7 H HN -0.000 8.315 8.280 0.239 0.108 0.501 8 R N -2.494 118.172 120.500 0.277 0.000 2.090 8 R HA -0.257 4.189 4.340 0.177 0.000 0.228 8 R C 1.952 178.342 176.300 0.149 0.000 1.110 8 R CA 2.878 59.096 56.100 0.195 0.000 0.973 8 R CB -0.216 30.193 30.300 0.182 0.000 0.869 8 R HN -0.334 8.126 8.270 0.317 0.000 0.440 9 D N -1.201 119.297 120.400 0.163 0.000 2.144 9 D HA -0.155 4.556 4.640 0.118 0.000 0.200 9 D C 2.149 178.563 176.300 0.190 0.000 0.978 9 D CA 2.778 56.867 54.000 0.149 0.000 0.833 9 D CB -0.158 40.723 40.800 0.136 0.000 0.961 9 D HN -0.075 8.397 8.370 0.172 0.000 0.470 10 F N 2.270 122.261 119.950 0.068 0.000 2.102 10 F HA -0.302 4.280 4.527 0.092 0.000 0.298 10 F C 1.503 177.461 175.800 0.262 0.000 1.105 10 F CA 3.443 61.503 58.000 0.099 0.000 1.239 10 F CB 0.691 39.698 39.000 0.012 0.000 0.991 10 F HN 0.137 8.514 8.300 0.330 0.121 0.474 11 V N -5.701 114.429 119.914 0.360 0.000 3.636 11 V HA -0.021 4.459 4.120 0.599 0.000 0.279 11 V C -0.457 175.774 176.094 0.228 0.000 1.263 11 V CA 1.449 63.964 62.300 0.359 0.000 1.182 11 V CB -0.925 30.994 31.823 0.159 0.000 0.955 11 V HN -0.254 8.103 8.190 0.278 0.000 0.443 12 A N -0.112 122.822 122.820 0.189 0.000 2.288 12 A HA 0.258 4.594 4.320 0.027 0.000 0.216 12 A C -1.037 176.633 177.584 0.143 0.000 1.199 12 A CA 0.647 52.744 52.037 0.101 0.000 0.891 12 A CB 1.143 20.190 19.000 0.079 0.000 0.923 12 A HN -0.221 7.820 8.150 0.193 0.225 0.500 13 E N -3.027 117.313 120.200 0.233 0.000 2.392 13 E HA 0.340 4.847 4.350 0.261 0.000 0.279 13 E C -3.017 173.667 176.600 0.140 0.000 0.964 13 E CA -3.410 53.121 56.400 0.219 0.000 0.777 13 E CB -0.419 29.334 29.700 0.088 0.000 1.249 13 E HN -0.718 7.775 8.360 0.221 0.000 0.449 14 P HA -0.228 3.844 4.420 -0.579 0.000 0.272 14 P C -0.560 176.585 177.300 -0.259 0.000 1.210 14 P CA 0.432 63.415 63.100 -0.194 0.000 0.789 14 P CB 0.563 32.249 31.700 -0.023 0.000 0.849 15 M N -3.651 115.752 119.600 -0.329 0.000 2.435 15 M HA -0.035 4.150 4.480 -0.492 0.000 0.265 15 M C 1.363 177.581 176.300 -0.136 0.000 1.104 15 M CA 1.681 56.744 55.300 -0.395 0.000 1.140 15 M CB 0.671 32.939 32.600 -0.554 0.000 1.372 15 M HN -0.048 8.091 8.290 -0.252 0.000 0.456 16 G N 0.667 109.411 108.800 -0.094 0.000 2.596 16 G HA2 -0.383 3.552 3.960 -0.041 0.000 0.295 16 G HA3 -0.383 3.564 3.960 -0.021 0.000 0.295 16 G C -0.889 174.019 174.900 0.014 0.000 1.240 16 G CA 0.670 45.749 45.100 -0.035 0.000 0.985 16 G HN -0.195 8.029 8.290 -0.110 0.000 0.555 17 E N 2.678 122.906 120.200 0.047 0.000 2.651 17 E HA 0.055 4.543 4.350 0.231 0.000 0.213 17 E C -0.611 176.055 176.600 0.110 0.000 1.028 17 E CA -0.722 55.753 56.400 0.125 0.000 1.183 17 E CB -0.288 29.471 29.700 0.098 0.000 1.188 17 E HN 0.222 8.599 8.360 0.029 0.000 0.444 18 K N 1.478 121.931 120.400 0.090 0.000 2.414 18 K HA -0.018 4.341 4.320 0.065 0.000 0.272 18 K C -1.861 174.784 176.600 0.075 0.000 0.993 18 K CA -0.640 55.696 56.287 0.081 0.000 0.964 18 K CB -0.383 32.176 32.500 0.099 0.000 0.925 18 K HN -0.744 7.473 8.250 0.075 0.079 0.487 19 P HA -0.060 4.374 4.420 0.025 0.000 0.269 19 P C 0.970 178.277 177.300 0.012 0.000 1.215 19 P CA -0.543 62.574 63.100 0.028 0.000 0.780 19 P CB 0.936 32.649 31.700 0.021 0.000 0.898 20 V N 2.805 122.715 119.914 -0.007 0.000 2.324 20 V HA -0.410 3.687 4.120 -0.038 0.000 0.250 20 V C 1.540 177.606 176.094 -0.047 0.000 1.060 20 V CA 3.417 65.699 62.300 -0.029 0.000 1.042 20 V CB -0.143 31.670 31.823 -0.018 0.000 0.650 20 V HN 0.036 8.223 8.190 -0.005 0.000 0.450 21 G N -3.795 104.985 108.800 -0.032 0.000 2.615 21 G HA2 -0.399 3.530 3.960 -0.053 0.000 0.213 21 G HA3 -0.399 3.546 3.960 -0.026 0.000 0.213 21 G C 0.282 175.160 174.900 -0.037 0.000 1.135 21 G CA 1.367 46.444 45.100 -0.038 0.000 0.772 21 G HN 0.130 8.404 8.290 -0.019 0.005 0.542 22 S N -0.167 115.516 115.700 -0.029 0.000 2.470 22 S HA -0.055 4.418 4.470 0.004 0.000 0.225 22 S C 0.639 175.177 174.600 -0.104 0.000 1.006 22 S CA 0.263 58.456 58.200 -0.011 0.000 0.934 22 S CB 0.299 63.536 63.200 0.062 0.000 0.778 22 S HN -0.334 7.733 8.310 -0.022 0.231 0.517 23 L N 2.059 123.160 121.223 -0.203 0.000 2.490 23 L HA -0.168 3.703 4.340 -0.783 0.000 0.274 23 L C -0.391 176.320 176.870 -0.266 0.000 1.201 23 L CA 0.408 54.995 54.840 -0.422 0.000 0.869 23 L CB 0.293 42.132 42.059 -0.368 0.000 1.123 23 L HN -0.528 7.480 8.230 -0.146 0.135 0.484 24 A N 2.942 125.589 122.820 -0.288 0.000 2.477 24 A HA -0.045 4.237 4.320 -0.063 0.000 0.246 24 A C 0.579 178.120 177.584 -0.072 0.000 1.078 24 A CA 1.410 53.385 52.037 -0.103 0.000 0.770 24 A CB 0.374 19.376 19.000 0.004 0.000 1.011 24 A HN 0.201 8.063 8.150 -0.481 0.000 0.494 25 G N 1.524 110.301 108.800 -0.038 0.000 2.258 25 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.233 25 G HA3 -0.259 3.806 3.960 -0.006 -0.109 0.233 25 G C -0.573 174.301 174.900 -0.043 0.000 1.006 25 G CA 0.373 45.459 45.100 -0.023 0.000 0.620 25 G HN 0.379 8.650 8.290 -0.031 0.000 0.511 26 I N 3.440 123.970 120.570 -0.067 0.000 2.297 26 I HA 0.103 4.224 4.170 -0.082 0.000 0.291 26 I C -0.456 175.623 176.117 -0.062 0.000 1.033 26 I CA -1.694 59.559 61.300 -0.078 0.000 1.253 26 I CB -1.642 36.298 38.000 -0.100 0.000 1.396 26 I HN -0.421 7.644 8.210 -0.081 0.097 0.476 27 G N 6.468 115.235 108.800 -0.055 0.000 2.535 27 G HA2 0.257 4.196 3.960 -0.034 0.000 0.303 27 G HA3 0.257 4.195 3.960 -0.037 0.000 0.303 27 G C 0.034 174.910 174.900 -0.040 0.000 1.237 27 G CA -1.500 43.576 45.100 -0.041 0.000 0.986 27 G HN -0.155 8.099 8.290 -0.061 0.000 0.494 28 E N 0.102 120.284 120.200 -0.029 0.000 2.085 28 E HA -0.376 3.959 4.350 -0.024 0.000 0.194 28 E C 2.296 178.877 176.600 -0.031 0.000 0.994 28 E CA 3.347 59.732 56.400 -0.025 0.000 0.801 28 E CB -0.180 29.510 29.700 -0.017 0.000 0.743 28 E HN 0.431 8.776 8.360 -0.024 0.000 0.453 29 V N 0.230 120.124 119.914 -0.033 0.000 2.307 29 V HA -0.340 3.761 4.120 -0.032 0.000 0.245 29 V C 1.634 177.697 176.094 -0.051 0.000 1.045 29 V CA 3.683 65.961 62.300 -0.038 0.000 1.024 29 V CB -0.424 31.377 31.823 -0.037 0.000 0.651 29 V HN -0.249 7.915 8.190 -0.032 0.007 0.449 30 L N -1.733 119.452 121.223 -0.063 0.000 2.093 30 L HA -0.368 3.913 4.340 -0.098 0.000 0.208 30 L C 1.901 178.717 176.870 -0.090 0.000 1.085 30 L CA 2.420 57.206 54.840 -0.090 0.000 0.755 30 L CB -0.808 41.190 42.059 -0.103 0.000 0.904 30 L HN -0.261 7.934 8.230 -0.058 0.000 0.435 31 G N -1.816 106.942 108.800 -0.070 0.000 2.450 31 G HA2 -0.411 3.507 3.960 -0.071 0.000 0.220 31 G HA3 -0.411 3.523 3.960 -0.044 0.000 0.220 31 G C 0.897 175.775 174.900 -0.037 0.000 1.130 31 G CA 2.024 47.090 45.100 -0.056 0.000 0.760 31 G HN 0.642 8.783 8.290 -0.061 0.112 0.557 32 K N 0.889 121.268 120.400 -0.034 0.000 2.097 32 K HA -0.203 4.111 4.320 -0.011 0.000 0.205 32 K C 2.254 178.841 176.600 -0.021 0.000 1.050 32 K CA 3.247 59.522 56.287 -0.021 0.000 0.938 32 K CB 0.084 32.571 32.500 -0.022 0.000 0.718 32 K HN -0.430 7.684 8.250 -0.039 0.112 0.442 33 K N -0.824 119.550 120.400 -0.043 0.000 2.057 33 K HA -0.256 4.046 4.320 -0.030 0.000 0.206 33 K C 2.569 179.151 176.600 -0.030 0.000 1.050 33 K CA 3.174 59.432 56.287 -0.047 0.000 0.935 33 K CB -0.171 32.279 32.500 -0.084 0.000 0.715 33 K HN -0.748 7.382 8.250 -0.056 0.087 0.439 34 L N -1.806 119.383 121.223 -0.056 0.000 2.083 34 L HA -0.406 3.929 4.340 -0.008 0.000 0.209 34 L C 1.917 178.889 176.870 0.171 0.000 1.083 34 L CA 3.245 58.084 54.840 -0.001 0.000 0.752 34 L CB -0.411 41.568 42.059 -0.134 0.000 0.899 34 L HN -0.186 7.992 8.230 -0.088 0.000 0.433 35 E N 0.212 120.462 120.200 0.083 0.000 2.077 35 E HA -0.397 4.071 4.350 0.100 -0.058 0.193 35 E C 2.928 179.564 176.600 0.060 0.000 0.989 35 E CA 3.119 59.563 56.400 0.074 0.000 0.800 35 E CB -0.349 29.368 29.700 0.028 0.000 0.746 35 E HN -0.008 8.293 8.360 0.028 0.076 0.452 36 E N -1.385 118.842 120.200 0.045 0.000 2.338 36 E HA -0.196 4.165 4.350 0.018 0.000 0.197 36 E C 1.410 178.041 176.600 0.053 0.000 1.007 36 E CA 1.806 58.225 56.400 0.031 0.000 0.849 36 E CB -0.017 29.692 29.700 0.015 0.000 0.774 36 E HN -0.370 7.922 8.360 0.034 0.089 0.506 37 R N -3.169 117.402 120.500 0.118 0.000 2.310 37 R HA 0.028 4.437 4.340 0.115 0.000 0.202 37 R C 0.257 176.607 176.300 0.084 0.000 0.933 37 R CA -0.741 55.467 56.100 0.181 0.000 1.054 37 R CB -0.159 30.343 30.300 0.338 0.000 0.985 37 R HN -0.515 7.645 8.270 0.142 0.195 0.489 38 G N -1.756 107.036 108.800 -0.014 0.000 2.163 38 G HA2 -0.295 3.577 3.960 -0.147 0.000 0.213 38 G HA3 -0.295 3.463 3.960 -0.337 0.000 0.213 38 G C -0.366 174.275 174.900 -0.433 0.000 0.991 38 G CA -0.207 44.748 45.100 -0.241 0.000 0.653 38 G HN -0.136 7.991 8.290 0.047 0.191 0.518 39 F N 1.636 121.571 119.950 -0.024 0.000 2.387 39 F HA 0.192 4.664 4.527 -0.092 0.000 0.332 39 F C -0.401 175.346 175.800 -0.088 0.000 1.174 39 F CA -1.493 56.471 58.000 -0.060 0.000 1.257 39 F CB -1.137 37.851 39.000 -0.020 0.000 1.569 39 F HN -0.242 8.201 8.300 0.240 0.000 0.554 40 D N 0.295 120.688 120.400 -0.011 0.000 2.347 40 D HA -0.098 4.551 4.640 0.014 0.000 0.213 40 D C -0.506 175.770 176.300 -0.040 0.000 0.985 40 D CA 0.402 54.394 54.000 -0.013 0.000 0.879 40 D CB 0.420 41.206 40.800 -0.023 0.000 0.919 40 D HN -0.155 8.164 8.370 -0.085 0.000 0.526 41 K N -3.197 117.127 120.400 -0.127 0.000 2.385 41 K HA 0.365 4.650 4.320 -0.058 0.000 0.248 41 K C 0.258 176.730 176.600 -0.213 0.000 0.955 41 K CA -1.949 54.228 56.287 -0.183 0.000 0.816 41 K CB 3.012 35.304 32.500 -0.346 0.000 1.250 41 K HN -0.813 7.286 8.250 -0.162 0.053 0.434 42 A N 3.430 126.196 122.820 -0.090 0.000 1.902 42 A HA -0.258 4.031 4.320 -0.052 0.000 0.217 42 A C 0.821 178.361 177.584 -0.073 0.000 1.181 42 A CA 3.340 55.346 52.037 -0.051 0.000 0.623 42 A CB -0.197 18.820 19.000 0.028 0.000 0.818 42 A HN 0.254 8.394 8.150 -0.017 0.000 0.443 43 Y N -4.874 115.422 120.300 -0.006 0.000 2.465 43 Y HA -0.260 4.217 4.550 -0.122 0.000 0.289 43 Y C 1.265 177.196 175.900 0.051 0.000 1.150 43 Y CA 0.845 58.920 58.100 -0.042 0.000 1.293 43 Y CB -1.669 36.754 38.460 -0.062 0.000 0.977 43 Y HN 0.096 8.426 8.280 0.083 0.000 0.556 44 V N -0.602 119.003 119.914 -0.514 0.000 2.591 44 V HA -0.325 3.786 4.120 -0.016 0.000 0.249 44 V C 1.515 177.790 176.094 0.301 0.000 1.053 44 V CA 2.349 64.582 62.300 -0.112 0.000 1.068 44 V CB -0.833 30.884 31.823 -0.177 0.000 0.689 44 V HN -0.489 7.095 8.190 -0.727 0.169 0.462 45 V N 0.350 120.399 119.914 0.224 0.000 2.488 45 V HA -0.425 3.819 4.120 0.207 0.000 0.246 45 V C 1.688 177.907 176.094 0.209 0.000 1.046 45 V CA 4.324 66.741 62.300 0.195 0.000 1.053 45 V CB 0.031 31.881 31.823 0.045 0.000 0.679 45 V HN -0.507 7.599 8.190 0.073 0.127 0.458 46 L N -0.726 120.564 121.223 0.111 0.000 2.127 46 L HA -0.276 4.127 4.340 0.105 0.000 0.211 46 L C 1.647 178.632 176.870 0.193 0.000 1.089 46 L CA 2.949 57.846 54.840 0.096 0.000 0.757 46 L CB -0.573 41.438 42.059 -0.080 0.000 0.899 46 L HN 0.172 8.435 8.230 0.056 0.000 0.434 47 G N -2.805 106.103 108.800 0.180 0.000 2.440 47 G HA2 -0.406 3.644 3.960 0.151 0.000 0.218 47 G HA3 -0.406 3.656 3.960 0.171 0.000 0.218 47 G C 1.006 175.977 174.900 0.119 0.000 1.154 47 G CA 2.254 47.452 45.100 0.163 0.000 0.767 47 G HN -0.387 7.903 8.290 0.177 0.106 0.552 48 Q N 1.672 121.539 119.800 0.111 0.000 2.096 48 Q HA -0.288 3.917 4.340 -0.226 0.000 0.204 48 Q C 2.248 178.236 176.000 -0.021 0.000 0.982 48 Q CA 2.959 58.667 55.803 -0.159 0.000 0.850 48 Q CB -0.389 27.979 28.738 -0.617 0.000 0.901 48 Q HN -0.724 7.560 8.270 0.200 0.105 0.422 49 F N 1.303 121.302 119.950 0.082 0.000 2.126 49 F HA -0.367 4.320 4.527 0.267 0.000 0.299 49 F C 1.335 177.152 175.800 0.027 0.000 1.096 49 F CA 3.423 61.490 58.000 0.110 0.000 1.255 49 F CB -0.015 38.979 39.000 -0.011 0.000 0.997 49 F HN -0.665 7.797 8.300 0.408 0.084 0.479 50 L N -2.549 118.702 121.223 0.047 0.000 2.093 50 L HA -0.349 3.902 4.340 -0.148 0.000 0.208 50 L C 2.572 179.379 176.870 -0.105 0.000 1.085 50 L CA 3.056 57.867 54.840 -0.049 0.000 0.755 50 L CB -0.408 41.699 42.059 0.081 0.000 0.904 50 L HN -0.334 7.928 8.230 0.208 0.093 0.435 51 V N -0.080 119.786 119.914 -0.081 0.000 2.626 51 V HA -0.344 3.735 4.120 -0.069 0.000 0.252 51 V C 1.306 177.322 176.094 -0.130 0.000 1.067 51 V CA 3.498 65.739 62.300 -0.097 0.000 1.081 51 V CB -0.204 31.553 31.823 -0.110 0.000 0.686 51 V HN -0.086 7.997 8.190 -0.046 0.080 0.468 52 L N -3.543 117.580 121.223 -0.166 0.000 2.627 52 L HA 0.053 4.331 4.340 -0.103 0.000 0.232 52 L C -0.506 176.264 176.870 -0.167 0.000 1.150 52 L CA -0.471 54.289 54.840 -0.134 0.000 0.917 52 L CB -0.938 41.088 42.059 -0.054 0.000 1.104 52 L HN -0.441 7.556 8.230 -0.179 0.126 0.445 53 K N -2.787 117.490 120.400 -0.205 0.000 3.012 53 K HA -0.441 3.773 4.320 -0.177 0.000 0.259 53 K C -1.043 175.402 176.600 -0.258 0.000 0.989 53 K CA 1.013 57.188 56.287 -0.186 0.000 0.728 53 K CB -2.792 29.654 32.500 -0.089 0.000 1.260 53 K HN -0.468 7.474 8.250 -0.191 0.193 0.480 54 K N -9.392 110.658 120.400 -0.583 0.000 3.274 54 K HA -0.468 2.907 4.320 -1.576 0.000 0.300 54 K C -1.280 175.317 176.600 -0.006 0.000 1.230 54 K CA 1.075 56.980 56.287 -0.638 0.000 0.884 54 K CB -1.966 30.369 32.500 -0.275 0.000 1.242 54 K HN -0.360 7.404 8.250 -0.778 0.019 0.467 55 D N 0.348 120.752 120.400 0.006 0.000 2.349 55 D HA -0.123 4.588 4.640 0.117 0.000 0.266 55 D C 0.337 176.799 176.300 0.271 0.000 1.293 55 D CA 0.530 54.605 54.000 0.125 0.000 0.926 55 D CB 0.622 41.466 40.800 0.073 0.000 1.090 55 D HN -0.115 8.021 8.370 -0.094 0.177 0.502 56 E N 6.130 126.481 120.200 0.251 0.000 2.077 56 E HA -0.407 4.180 4.350 0.396 0.000 0.193 56 E C 1.489 178.188 176.600 0.165 0.000 0.989 56 E CA 3.538 60.018 56.400 0.133 0.000 0.800 56 E CB 0.141 29.596 29.700 -0.409 0.000 0.746 56 E HN 0.168 8.640 8.360 0.186 0.000 0.452 57 D N -0.116 120.346 120.400 0.102 0.000 2.117 57 D HA -0.165 4.519 4.640 0.075 0.000 0.198 57 D C 2.698 179.082 176.300 0.140 0.000 0.982 57 D CA 3.090 57.145 54.000 0.092 0.000 0.828 57 D CB -0.276 40.556 40.800 0.052 0.000 0.967 57 D HN -0.393 8.069 8.370 0.075 -0.047 0.464 58 L N -0.343 120.977 121.223 0.162 0.000 2.109 58 L HA -0.252 4.166 4.340 0.130 0.000 0.207 58 L C 2.280 179.313 176.870 0.272 0.000 1.086 58 L CA 2.726 57.667 54.840 0.167 0.000 0.760 58 L CB 0.119 42.247 42.059 0.116 0.000 0.910 58 L HN 0.691 9.776 8.230 0.151 -0.764 0.437 59 F N 1.097 121.186 119.950 0.232 0.000 2.075 59 F HA -0.429 4.378 4.527 0.467 0.000 0.297 59 F C 1.143 177.144 175.800 0.334 0.000 1.113 59 F CA 4.160 62.391 58.000 0.384 0.000 1.218 59 F CB 0.232 39.535 39.000 0.506 0.000 0.984 59 F HN 0.419 8.893 8.300 0.465 0.105 0.472 60 R N -2.041 118.672 120.500 0.354 0.000 2.081 60 R HA -0.500 3.888 4.340 0.081 0.000 0.235 60 R C 2.344 178.642 176.300 -0.002 0.000 1.131 60 R CA 4.024 60.206 56.100 0.138 0.000 0.960 60 R CB -0.387 30.008 30.300 0.158 0.000 0.856 60 R HN 0.285 8.837 8.270 0.471 0.000 0.436 61 E N 0.054 120.287 120.200 0.055 0.000 2.072 61 E HA -0.341 4.006 4.350 -0.006 0.000 0.191 61 E C 1.892 178.498 176.600 0.011 0.000 0.985 61 E CA 3.101 59.518 56.400 0.028 0.000 0.801 61 E CB -0.043 29.694 29.700 0.062 0.000 0.750 61 E HN -0.256 8.172 8.360 0.113 0.000 0.452 62 W N 1.358 122.568 121.300 -0.148 0.000 2.355 62 W HA -0.313 4.273 4.660 -0.124 0.000 0.309 62 W C 1.893 178.243 176.519 -0.281 0.000 1.206 62 W CA 4.071 61.300 57.345 -0.193 0.000 1.284 62 W CB -0.084 29.255 29.460 -0.202 0.000 1.145 62 W HN 0.317 8.435 8.180 0.194 0.179 0.502 63 L N -0.842 119.921 121.223 -0.767 0.000 2.027 63 L HA -0.438 3.020 4.340 -1.471 0.000 0.206 63 L C 2.104 178.635 176.870 -0.565 0.000 1.074 63 L CA 2.953 57.202 54.840 -0.985 0.000 0.745 63 L CB -0.893 40.655 42.059 -0.852 0.000 0.898 63 L HN 0.428 8.341 8.230 -0.528 0.000 0.433 64 K N -0.287 119.907 120.400 -0.344 0.000 2.026 64 K HA -0.400 3.894 4.320 -0.203 -0.096 0.208 64 K C 2.417 178.896 176.600 -0.201 0.000 1.048 64 K CA 3.673 59.833 56.287 -0.213 0.000 0.929 64 K CB -0.276 32.151 32.500 -0.122 0.000 0.713 64 K HN -0.002 8.065 8.250 -0.305 0.000 0.439 65 D N -3.094 117.195 120.400 -0.185 0.000 2.219 65 D HA -0.146 4.436 4.640 -0.097 0.000 0.205 65 D C 1.905 178.097 176.300 -0.179 0.000 0.970 65 D CA 2.580 56.502 54.000 -0.130 0.000 0.851 65 D CB -0.022 40.742 40.800 -0.059 0.000 0.943 65 D HN 0.038 8.187 8.370 -0.178 0.114 0.488 66 T N -0.409 113.944 114.554 -0.335 0.000 2.978 66 T HA -0.044 4.182 4.350 -0.207 0.000 0.262 66 T C 1.227 175.754 174.700 -0.288 0.000 1.063 66 T CA 3.849 65.733 62.100 -0.361 0.000 1.140 66 T CB 0.970 69.386 68.868 -0.753 0.000 0.886 66 T HN 0.091 7.843 8.240 -0.452 0.217 0.470 67 C N -4.926 114.192 119.300 -0.304 0.000 3.685 67 C HA 0.328 4.686 4.460 -0.171 0.000 0.513 67 C C -0.151 174.742 174.990 -0.161 0.000 1.448 67 C CA -1.023 57.865 59.018 -0.217 0.000 2.275 67 C CB 3.786 31.374 27.740 -0.254 0.000 3.373 67 C HN 0.301 8.318 8.230 -0.356 0.000 0.627 68 G N 0.959 109.658 108.800 -0.168 0.000 2.154 68 G HA2 -0.350 3.620 3.960 -0.108 0.000 0.186 68 G HA3 -0.350 3.553 3.960 -0.096 0.000 0.186 68 G C -0.757 174.076 174.900 -0.110 0.000 1.000 68 G CA -0.186 44.844 45.100 -0.117 0.000 0.664 68 G HN -0.209 7.852 8.290 -0.213 0.101 0.513 69 A N -0.099 122.637 122.820 -0.140 0.000 2.547 69 A HA -0.238 4.026 4.320 -0.094 0.000 0.233 69 A C -0.353 177.185 177.584 -0.077 0.000 1.067 69 A CA 0.664 52.635 52.037 -0.110 0.000 0.763 69 A CB 0.646 19.566 19.000 -0.134 0.000 1.007 69 A HN -0.575 7.463 8.150 -0.187 0.000 0.506 70 N N 0.618 119.286 118.700 -0.052 0.000 2.434 70 N HA 0.005 4.722 4.740 -0.038 0.000 0.266 70 N C 1.312 176.810 175.510 -0.021 0.000 1.223 70 N CA -0.675 52.354 53.050 -0.035 0.000 0.972 70 N CB 0.924 39.395 38.487 -0.027 0.000 1.207 70 N HN -0.034 8.317 8.380 -0.049 0.000 0.525 71 A N 0.717 123.529 122.820 -0.014 0.000 1.978 71 A HA -0.252 4.071 4.320 0.006 0.000 0.220 71 A C 1.983 179.573 177.584 0.009 0.000 1.170 71 A CA 3.197 55.234 52.037 -0.000 0.000 0.636 71 A CB -0.184 18.813 19.000 -0.005 0.000 0.810 71 A HN 0.492 8.632 8.150 -0.017 0.000 0.448 72 K N -2.262 118.139 120.400 0.002 0.000 2.025 72 K HA -0.333 3.991 4.320 0.006 0.000 0.207 72 K C 1.932 178.541 176.600 0.014 0.000 1.049 72 K CA 2.728 59.018 56.287 0.005 0.000 0.933 72 K CB -0.476 32.021 32.500 -0.005 0.000 0.714 72 K HN 0.069 8.297 8.250 -0.006 0.019 0.438 73 Q N -2.756 117.048 119.800 0.007 0.000 2.224 73 Q HA -0.252 4.093 4.340 0.008 0.000 0.203 73 Q C 2.302 178.332 176.000 0.049 0.000 0.970 73 Q CA 3.005 58.813 55.803 0.010 0.000 0.865 73 Q CB -0.014 28.714 28.738 -0.017 0.000 0.922 73 Q HN 0.161 8.428 8.270 -0.005 0.000 0.445 74 S N -0.602 115.139 115.700 0.068 0.000 2.402 74 S HA -0.332 4.270 4.470 0.219 0.000 0.229 74 S C 1.676 176.416 174.600 0.233 0.000 1.021 74 S CA 3.574 61.881 58.200 0.178 0.000 0.974 74 S CB -0.228 63.061 63.200 0.149 0.000 0.800 74 S HN -0.172 8.140 8.310 0.038 0.021 0.484 75 R N 1.433 122.014 120.500 0.136 0.000 2.096 75 R HA -0.323 4.106 4.340 0.148 0.000 0.235 75 R C 2.059 178.444 176.300 0.141 0.000 1.127 75 R CA 3.778 59.954 56.100 0.126 0.000 0.968 75 R CB -0.239 30.094 30.300 0.055 0.000 0.861 75 R HN -0.824 7.409 8.270 0.087 0.090 0.440 76 D N -0.556 119.900 120.400 0.092 0.000 2.144 76 D HA -0.142 4.530 4.640 0.053 0.000 0.200 76 D C 2.227 178.569 176.300 0.070 0.000 0.978 76 D CA 3.158 57.197 54.000 0.066 0.000 0.833 76 D CB -0.554 40.264 40.800 0.030 0.000 0.961 76 D HN -0.596 7.813 8.370 0.074 0.005 0.470 77 C N -0.483 118.866 119.300 0.082 0.000 2.440 77 C HA -0.148 4.355 4.460 -0.084 -0.093 0.278 77 C C 1.908 176.797 174.990 -0.168 0.000 1.295 77 C CA 3.389 62.413 59.018 0.011 0.000 1.738 77 C CB -0.839 27.032 27.740 0.219 0.000 1.987 77 C HN -0.664 7.561 8.230 0.127 0.081 0.492 78 F N 2.205 122.022 119.950 -0.221 0.000 2.026 78 F HA -0.418 3.587 4.527 -0.870 0.000 0.296 78 F C 1.533 177.155 175.800 -0.297 0.000 1.133 78 F CA 4.746 62.498 58.000 -0.414 0.000 1.188 78 F CB -0.032 38.896 39.000 -0.121 0.000 0.968 78 F HN 0.400 8.848 8.300 0.247 0.000 0.476 79 G N -3.009 105.877 108.800 0.143 0.000 2.432 79 G HA2 -0.431 3.560 3.960 0.052 0.000 0.219 79 G HA3 -0.431 3.661 3.960 0.220 0.000 0.219 79 G C 0.781 175.714 174.900 0.055 0.000 1.135 79 G CA 2.224 47.390 45.100 0.110 0.000 0.767 79 G HN 0.064 8.556 8.290 0.337 0.000 0.550 80 C N 2.586 121.914 119.300 0.048 0.000 2.453 80 C HA -0.283 4.174 4.460 -0.005 0.000 0.277 80 C C 1.498 176.378 174.990 -0.183 0.000 1.262 80 C CA 2.414 61.422 59.018 -0.017 0.000 1.718 80 C CB -0.575 27.144 27.740 -0.036 0.000 2.031 80 C HN -0.041 8.090 8.230 0.030 0.116 0.480 81 L N -0.580 120.393 121.223 -0.417 0.000 2.056 81 L HA -0.414 3.775 4.340 -0.251 0.000 0.207 81 L C 2.115 178.672 176.870 -0.522 0.000 1.078 81 L CA 3.079 57.600 54.840 -0.531 0.000 0.749 81 L CB -0.533 40.938 42.059 -0.980 0.000 0.901 81 L HN 0.533 8.356 8.230 -0.476 0.121 0.433 82 R N -0.719 119.311 120.500 -0.783 0.000 2.075 82 R HA -0.413 3.738 4.340 -0.316 0.000 0.232 82 R C 1.991 178.248 176.300 -0.071 0.000 1.126 82 R CA 3.612 59.438 56.100 -0.457 0.000 0.963 82 R CB -0.053 29.877 30.300 -0.617 0.000 0.858 82 R HN 0.532 8.132 8.270 -0.930 0.113 0.435 83 E N -0.488 119.702 120.200 -0.016 0.000 2.150 83 E HA -0.273 4.291 4.350 0.058 -0.179 0.193 83 E C 1.899 178.596 176.600 0.161 0.000 0.985 83 E CA 2.727 59.173 56.400 0.076 0.000 0.814 83 E CB -0.247 29.511 29.700 0.097 0.000 0.752 83 E HN 0.169 8.371 8.360 -0.069 0.116 0.466 84 W N 1.075 122.421 121.300 0.078 0.000 2.335 84 W HA -0.353 4.558 4.660 0.418 0.000 0.311 84 W C 1.804 178.497 176.519 0.291 0.000 1.213 84 W CA 4.221 61.733 57.345 0.279 0.000 1.274 84 W CB 0.069 29.700 29.460 0.285 0.000 1.148 84 W HN -0.416 7.946 8.180 0.320 0.010 0.498 85 C N -1.828 117.777 119.300 0.508 0.000 2.413 85 C HA -0.642 4.059 4.460 0.402 0.000 0.277 85 C C 2.224 177.267 174.990 0.088 0.000 1.265 85 C CA 5.343 64.565 59.018 0.340 0.000 1.752 85 C CB -0.519 27.436 27.740 0.358 0.000 1.998 85 C HN -0.012 8.515 8.230 0.495 0.000 0.489 86 D N 0.690 121.123 120.400 0.055 0.000 2.144 86 D HA -0.198 4.442 4.640 0.001 0.000 0.199 86 D C 1.409 177.633 176.300 -0.128 0.000 0.984 86 D CA 3.099 57.089 54.000 -0.017 0.000 0.834 86 D CB -0.557 40.242 40.800 -0.001 0.000 0.955 86 D HN -0.135 8.193 8.370 0.094 0.099 0.465 87 A N -3.084 119.594 122.820 -0.235 0.000 2.044 87 A HA -0.031 4.059 4.320 -0.382 0.000 0.213 87 A C 0.844 178.008 177.584 -0.700 0.000 1.169 87 A CA 1.735 53.471 52.037 -0.502 0.000 0.724 87 A CB 0.729 19.306 19.000 -0.705 0.000 0.840 87 A HN -0.437 7.503 8.150 -0.163 0.113 0.463 88 F N -4.206 115.404 119.950 -0.567 0.000 2.706 88 F HA 0.265 4.448 4.527 -0.574 0.000 0.313 88 F C -0.358 175.203 175.800 -0.398 0.000 1.096 88 F CA 0.168 57.720 58.000 -0.747 0.000 1.219 88 F CB 2.398 40.205 39.000 -1.989 0.000 1.051 88 F HN 0.168 8.038 8.300 -0.352 0.218 0.568 89 L N 0.000 121.185 121.223 -0.064 0.000 2.949 89 L HA 0.000 4.371 4.340 0.052 0.000 0.249 89 L CA 0.000 54.869 54.840 0.049 0.000 0.813 89 L CB 0.000 42.166 42.059 0.179 0.000 0.961 89 L HN 0.000 8.077 8.230 -0.091 0.098 0.502